1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 396854
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C(=O)CCc2nccnc2)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)CCc1cnccn1
• InChI: InChI=1S/C18H20ClN3O2/c19-17-4-2-1-3-14(17)11-16-13-22(9-10-24-16)18(23)6-5-15-12-20-7-8-21-15/h1-4,7-8,12,16H,5-6,9-11,13H2
• InChIKey: QIJXFXQQGPQFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(pyrazin-2-yl)propan-1-one
• 别名: 2-(2-chlorobenzyl)-4-[3-(2-pyrazinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5929844
• LogD (pH = 7.4): 1.592989
• Log P: 1.592989
• 摩尔折射率: 91.7617 cm^3
• 极化性: 35.91357 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -3.04
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5